2-amino-4-(5-chlorothiophen-2-yl)-6-cyclopropanecarbonyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 696266
• 分子式: C17H15ClN4OS
• 平均质量: 358.8452
• 单一同位素质量: 358.0655098
• SMILES: c12c(c3sc(cc3)Cl)c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)Cl)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C17H15ClN4OS/c18-14-4-3-13(24-14)15-10(7-19)16(20)21-12-5-6-22(8-11(12)15)17(23)9-1-2-9/h3-4,9H,1-2,5-6,8H2,(H2,20,21)
• InChIKey: WTCDANBAIAKLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-chlorothiophen-2-yl)-6-cyclopropanecarbonyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-chlorothiophen-2-yl)-6-cyclopropanecarbonyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-chloro-2-thienyl)-6-(cyclopropylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.091618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.589278
• LogD (pH = 7.4): 2.5894127
• Log P: 2.5894144
• 摩尔折射率: 93.5723 cm^3
• 极化性: 36.592186 Å^3
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.68
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2